NASA Ames PAH IR Spectroscopic Database

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C₉₆H₄₇⁺

uid	588
scaling factor	multiple (3)

Transitions — Left-clk & drag: Zoom; Right-clk: reset

Details

Ricca, A., Bauschlicher, Jr., C.W., Allamandola, L.J., "Protonated Polycyclic Aromatic Hydrocarbons Revisited", 2011, ApJ, 727, 128 doi:10.1088/0004-637x/727/2/128

#becke3lyp/4-31G geom=check guess=(check) nofmm iop(5/37=1)
# scf=(no aracc,conver=8) freq int=(grid=ultrafine)

v3.20 Sep 12, 2019:
- transitions updated
- comment updated
v3.00 Aug 18, 2017:
- properties updated
- transitions updated
- vibrations updated
- comment updated
v2.00 Oct 29, 2013:
- vibrations updated
v1.32 Jun 01, 2013:
- vibrations updated
- comment updated
v1.20 Jan 13, 2011:
- added

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A. L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C. W., J., and Allamandola, L. J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS